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global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
MT0 MT0 '1-CHLORO-4-METHYLPHTHALAZINE ' non-polymer 19 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MT0
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
MT0 CL6 CL CL 0.000 0.000 0.000 0.000
MT0 C5 C CR6 0.000 -1.675 0.456 0.000
MT0 N4 N NRD6 0.000 -2.023 1.725 -0.001
MT0 N3 N NRD6 0.000 -3.241 2.122 -0.001
MT0 C7 C CR66 0.000 -2.684 -0.525 0.000
MT0 C12 C CR66 0.000 -4.034 -0.082 0.006
MT0 C2 C CR6 0.000 -4.269 1.303 0.000
MT0 C1 C CH3 0.000 -5.676 1.841 -0.001
MT0 H13C H H 0.000 -6.315 1.160 0.498
MT0 H12C H H 0.000 -5.698 2.775 0.498
MT0 H11C H H 0.000 -6.006 1.967 -1.000
MT0 C11 C CR16 0.000 -5.069 -1.027 -0.001
MT0 H11 H H 0.000 -6.103 -0.704 -0.006
MT0 C10 C CR16 0.000 -4.763 -2.355 -0.001
MT0 H10 H H 0.000 -5.562 -3.087 -0.001
MT0 C9 C CR16 0.000 -3.439 -2.788 -0.001
MT0 H9 H H 0.000 -3.225 -3.849 -0.001
MT0 C8 C CR16 0.000 -2.406 -1.897 -0.001
MT0 H8 H H 0.000 -1.382 -2.248 -0.002
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
MT0 CL6 n/a C5 START
MT0 C5 CL6 C7 .
MT0 N4 C5 N3 .
MT0 N3 N4 . .
MT0 C7 C5 C12 .
MT0 C12 C7 C11 .
MT0 C2 C12 C1 .
MT0 C1 C2 H11C .
MT0 H13C C1 . .
MT0 H12C C1 . .
MT0 H11C C1 . .
MT0 C11 C12 C10 .
MT0 H11 C11 . .
MT0 C10 C11 C9 .
MT0 H10 C10 . .
MT0 C9 C10 C8 .
MT0 H9 C9 . .
MT0 C8 C9 H8 .
MT0 H8 C8 . END
MT0 C2 N3 . ADD
MT0 C7 C8 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
MT0 C1 C2 single 1.506 0.020
MT0 C2 N3 single 1.350 0.020
MT0 C2 C12 double 1.490 0.020
MT0 N3 N4 double 1.400 0.020
MT0 N4 C5 single 1.350 0.020
MT0 C5 CL6 single 1.795 0.020
MT0 C7 C5 double 1.490 0.020
MT0 C7 C8 single 1.390 0.020
MT0 C12 C7 single 1.490 0.020
MT0 C8 C9 double 1.390 0.020
MT0 C9 C10 single 1.390 0.020
MT0 C10 C11 double 1.390 0.020
MT0 C11 C12 single 1.390 0.020
MT0 H11C C1 single 1.059 0.020
MT0 H12C C1 single 1.059 0.020
MT0 H13C C1 single 1.059 0.020
MT0 H8 C8 single 1.083 0.020
MT0 H9 C9 single 1.083 0.020
MT0 H10 C10 single 1.083 0.020
MT0 H11 C11 single 1.083 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
MT0 CL6 C5 N4 120.000 3.000
MT0 CL6 C5 C7 120.000 3.000
MT0 N4 C5 C7 120.000 3.000
MT0 C5 N4 N3 120.000 3.000
MT0 N4 N3 C2 120.000 3.000
MT0 C5 C7 C12 120.000 3.000
MT0 C5 C7 C8 120.000 3.000
MT0 C12 C7 C8 120.000 3.000
MT0 C7 C12 C2 120.000 3.000
MT0 C7 C12 C11 120.000 3.000
MT0 C2 C12 C11 120.000 3.000
MT0 C12 C2 C1 120.000 3.000
MT0 C12 C2 N3 120.000 3.000
MT0 C1 C2 N3 120.000 3.000
MT0 C2 C1 H13C 109.470 3.000
MT0 C2 C1 H12C 109.470 3.000
MT0 C2 C1 H11C 109.470 3.000
MT0 H13C C1 H12C 109.470 3.000
MT0 H13C C1 H11C 109.470 3.000
MT0 H12C C1 H11C 109.470 3.000
MT0 C12 C11 H11 120.000 3.000
MT0 C12 C11 C10 120.000 3.000
MT0 H11 C11 C10 120.000 3.000
MT0 C11 C10 H10 120.000 3.000
MT0 C11 C10 C9 120.000 3.000
MT0 H10 C10 C9 120.000 3.000
MT0 C10 C9 H9 120.000 3.000
MT0 C10 C9 C8 120.000 3.000
MT0 H9 C9 C8 120.000 3.000
MT0 C9 C8 H8 120.000 3.000
MT0 C9 C8 C7 120.000 3.000
MT0 H8 C8 C7 120.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
MT0 CONST_1 CL6 C5 N4 N3 180.000 0.000 0
MT0 CONST_2 C5 N4 N3 C2 0.000 0.000 0
MT0 CONST_3 CL6 C5 C7 C12 180.000 0.000 0
MT0 CONST_4 C5 C7 C8 C9 180.000 0.000 0
MT0 CONST_5 C5 C7 C12 C11 180.000 0.000 0
MT0 CONST_6 C7 C12 C2 C1 180.000 0.000 0
MT0 CONST_7 C12 C2 N3 N4 0.000 0.000 0
MT0 var_1 C12 C2 C1 H11C -90.234 20.000 1
MT0 CONST_8 C7 C12 C11 C10 0.000 0.000 0
MT0 CONST_9 C12 C11 C10 C9 0.000 0.000 0
MT0 CONST_10 C11 C10 C9 C8 0.000 0.000 0
MT0 CONST_11 C10 C9 C8 C7 0.000 0.000 0
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
MT0 plan-1 C2 0.020
MT0 plan-1 C1 0.020
MT0 plan-1 N3 0.020
MT0 plan-1 C12 0.020
MT0 plan-1 N4 0.020
MT0 plan-1 C5 0.020
MT0 plan-1 CL6 0.020
MT0 plan-1 C7 0.020
MT0 plan-1 C8 0.020
MT0 plan-1 C9 0.020
MT0 plan-1 C10 0.020
MT0 plan-1 C11 0.020
MT0 plan-1 H8 0.020
MT0 plan-1 H9 0.020
MT0 plan-1 H10 0.020
MT0 plan-1 H11 0.020
# ------------------------------------------------------
|
